SJ-733

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
SJ-733
DrugBank Accession Number
DB12659
Background

SJ-733 has been used in trials studying Malaria.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 468.412
Monoisotopic: 468.120938423
Chemical Formula
C24H16F4N4O2
Synonyms
Not Available
External IDs
  • (+)-SJ733
  • SJ-733
  • SJ733

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Isoquinolones and derivatives
Direct Parent
Isoquinolones and derivatives
Alternative Parents
Tetrahydroisoquinolines / Anilides / Benzonitriles / N-arylamides / Fluorobenzenes / Pyridines and derivatives / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides
show 8 more
Substituents
Alkyl fluoride / Alkyl halide / Anilide / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Benzonitrile / Carbonitrile
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VT3A7NA96K
CAS number
1424799-20-1
InChI Key
VKCPFWKTFZAOTO-LEWJYISDSA-N
InChI
InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
IUPAC Name
(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILES
FC1=CC=C(NC(=O)[C@@H]2[C@H](N(CC(F)(F)F)C(=O)C3=CC=CC=C23)C2=CC=CN=C2)C=C1C#N

References

General References
Not Available
PubChem Compound
89508529
PubChem Substance
347828863
ChemSpider
52084616

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMalaria caused by Plasmodium falciparum / Malaria caused by plasmodium vivax1
1CompletedOtherMalaria1
1CompletedTreatmentPlasmodium Falciparum, Malaria1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00532 mg/mLALOGPS
logP3.52ALOGPS
logP3.64Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.64Chemaxon
pKa (Strongest Basic)4.78Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.09 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.12 m3·mol-1Chemaxon
Polarizability42.36 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-7261babfb589b6350312
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-cbf8d91663b7c0b265d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0908700000-89f835437be47a4cbd7c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0209700000-5aabb00a6aa438fade4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9761400000-32807add19ec664589c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lki-0693100000-8114dac237c3c27f68a9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.59712
predicted
DeepCCS 1.0 (2019)
[M+H]+197.99269
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.90521
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:29 / Updated at June 12, 2020 16:53